Decisive role of water and protein dynamics in residence time of p38α MAP kinase inhibitors

Target residence time plays a crucial role in the pharmacological activity of small molecule inhibitors. Little is known, however, about the underlying causes of inhibitor residence time at the molecular level, which complicates drug optimization processes. Here, we employ all-atom molecular dynamic...

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Detalles Bibliográficos
Autores principales: Pantsar, Tatu, Kaiser, Philipp D., Kudolo, Mark, Forster, Michael, Rothbauer, Ulrich, Laufer, Stefan A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8799644/
https://www.ncbi.nlm.nih.gov/pubmed/35091547
http://dx.doi.org/10.1038/s41467-022-28164-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8799644/
https://www.ncbi.nlm.nih.gov/pubmed/35091547
http://dx.doi.org/10.1038/s41467-022-28164-4

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